2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid

C26H45ClFN5O6S — CID 164773785

About 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid

2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid (PubChem CID 164773785) has the molecular formula C26H45ClFN5O6S and a molecular weight of 610.19 g/mol. Its IUPAC name is 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 164773785
• Molecular Formula: C26H45ClFN5O6S
• Molecular Weight: 610.19 g/mol
• Exact Mass: 609.28
• IUPAC Name: 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)C1CN(C(=O)CC2CCC(OCCCC3CCN(C4NCC(Cl)CN4)CC3)CC2F)C1
• InChI: InChI=1S/C26H45ClFN5O6S/c27-21-14-30-26(31-15-21)32-8-5-18(6-9-32)2-1-10-39-22-4-3-19(23(28)13-22)12-24(34)33-16-20(17-33)25(35)29-7-11-40(36,37)38/h18-23,26,30-31H,1-17H2,(H,29,35)(H,36,37,38)
• InChIKey: OHHCBQHVDLWSGK-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.19
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid (CID 164773785) is 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)C1CN(C(=O)CC2CCC(OCCCC3CCN(C4NCC(Cl)CN4)CC3)CC2F)C1.

What is the InChIKey of 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid?

The InChIKey is OHHCBQHVDLWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45ClFN5O6S/c27-21-14-30-26(31-15-21)32-8-5-18(6-9-32)2-1-10-39-22-4-3-19(23(28)13-22)12-24(34)33-16-20(17-33)25(35)29-7-11-40(36,37)38/h18-23,26,30-31H,1-17H2,(H,29,35)(H,36,37,38).

What are the key properties of 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid?

2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid has a molecular weight of 610.19 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]acetyl]azetidine-3-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 164773785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).